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Deep Convolutional Neural Networks for the Prediction of Molecular Properties: Challenges and Opportunities Connected to the Data

We present a flexible deep convolutional neural network method for the analysis of arbitrary sized graph structures representing molecules. This method, which makes use of the Lipinski RDKit module, an open-source cheminformatics software, enables the incorporation of any global molecular (such as m...

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Dettagli Bibliografici
Pubblicato in:J Integr Bioinform
Autori principali: Ståhl, Niclas, Falkman, Göran, Karlsson, Alexander, Mathiason, Gunnar, Boström, Jonas
Natura: Artigo
Lingua:Inglês
Pubblicazione: De Gruyter 2018
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Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC6798861/
https://ncbi.nlm.nih.gov/pubmed/30517077
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1515/jib-2018-0065
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